NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395669 |
1rxl   |
5947 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1rxl
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 156
_NOE_completeness_stats.Total_atom_count 2137
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 751
_NOE_completeness_stats.Use_intra_residue_restraints no
_NOE_completeness_stats.Redundancy_threshold_pct 5.0
_NOE_completeness_stats.Distance_averaging_power 1.00
_NOE_completeness_stats.Completeness_cutoff 4.00
_NOE_completeness_stats.Completeness_cumulative_pct 54.6
_NOE_completeness_stats.Constraint_unexpanded_count 3731
_NOE_completeness_stats.Constraint_count 5756
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2488
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 1140
_NOE_completeness_stats.Constraint_surplus_count 865
_NOE_completeness_stats.Constraint_observed_count 3751
_NOE_completeness_stats.Constraint_expected_count 2075
_NOE_completeness_stats.Constraint_matched_count 1132
_NOE_completeness_stats.Constraint_unmatched_count 2619
_NOE_completeness_stats.Constraint_exp_nonobs_count 943
_NOE_completeness_stats.Details
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html
Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * Number of models
* 5 * Number of residues
* 6 * Number of atoms
* 7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
* 8 * Observable atom(group)s
* 9 * Include intra residue restraints
* 10 * Surplus threshold for determining redundant restraints
* 11 * Power for averaging the distance over models
* 12 * Up to what distance are NOEs expected
* 13 * Cumulative completeness percentage
* 14 * Number of unexpanded restraints in restraint list.
* 15 * Number of restraints in restraint list. Set U
* 16 * Expected restraints based on criteria in list. Set V
Set V differs from set B only if intra residue restraints are analyzed.
* 17 * Exceptional restraints, i.e. with an unknown atom.Set E
* 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
* 19 * Intra-residue restraints if not to be analyzed. Set I
* 20 * Surplus like double restraints. Set S
* 21 * Observed restraints. Set A = U - (E u O u I u S)
* 22 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 23 * Observed restraints matched to the expected. Set M = A n B
* 24 * Observed restraints that were not expected. Set C = A - M
* 25 * Expected restraints that were not observed. Set D = B - M
* 26 * This tag
Description of the tags in the class table:
* 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
* 2 * Observed restraints. Set A = U - (E u O u I u S)
* 3 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 4 * Observed restraints matched to the expected. Set M = A n B
* 5 * Completeness percentage
* 6 * Standard deviation from the average over the classes.
* 7 * Extra information
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
* 1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
* 2 * Lower limit of shell of expected restraints.
* 3 * Upper limit of shell of expected restraints.
* 4 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 5 * Observed restraints matched to the expected. Set M = A n B
* 6 * Matched restraints with experimental distance in shell 1
* 7 * Matched restraints with experimental distance in shell 2
* 8 * Matched restraints with experimental distance in shell 3
* 9 * Matched restraints with experimental distance in shell 4
* 10 * Matched restraints with experimental distance in shell 5
* 11 * Matched restraints with experimental distance in shell 6
* 12 * Matched restraints with experimental distance in shell 7
* 13 * Matched restraints with experimental distance in shell 8
* 14 * Matched restraints with experimental distance in shell 9
* 15 * Matched restraints overflowing the last shell
* 16 * Completeness percentage for this shell
* 17 * Completeness percentage up to upper limit of this shell
* 18 * Administrative tag
* 19 * Administrative tag
Description of the tags in the residue table:
* 1 * Chain identifier
* 2 * Residue number
* 3 * Residue name
* 4 * Observable atom(group)s for this residue.
* 5 * Observed restraints. Set A = U - (E u O u I u S)
* 6 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 7 * Observed restraints matched to the expected. Set M = A n B
* 8 * Completeness percentage
* 9 * Standard deviation from the average over the residues.
* 10 * Extra information
* 11 * Administrative tag
* 12 * Administrative tag
;
loop_
_NOE_completeness_class.Type
_NOE_completeness_class.Constraint_observed_count
_NOE_completeness_class.Constraint_expected_count
_NOE_completeness_class.Constraint_matched_count
_NOE_completeness_class.Completeness_cumulative_pct
_NOE_completeness_class.Std_dev
_NOE_completeness_class.Details
intraresidue 0 0 0 . . "no intras"
sequential 1028 497 380 76.5 1.0 >sigma
medium-range 571 303 143 47.2 -0.5 .
long-range 2152 1275 609 47.8 -0.5 .
intermolecular 0 0 0 . . "no multimer"
stop_
loop_
_NOE_completeness_shell.Type
_NOE_completeness_shell.Shell_start
_NOE_completeness_shell.Shell_end
_NOE_completeness_shell.Constraint_expected_count
_NOE_completeness_shell.Constraint_matched_count
_NOE_completeness_shell.Matched_shell_1
_NOE_completeness_shell.Matched_shell_2
_NOE_completeness_shell.Matched_shell_3
_NOE_completeness_shell.Matched_shell_4
_NOE_completeness_shell.Matched_shell_5
_NOE_completeness_shell.Matched_shell_6
_NOE_completeness_shell.Matched_shell_7
_NOE_completeness_shell.Matched_shell_8
_NOE_completeness_shell.Matched_shell_9
_NOE_completeness_shell.Matched_shell_overflow
_NOE_completeness_shell.Completeness_shell_pct
_NOE_completeness_shell.Completeness_cumulative_pct
edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . .
shell 0.00 2.00 26 15 1 5 4 3 2 0 0 0 . 0 57.7 57.7
shell 2.00 2.50 249 188 5 60 55 31 13 12 7 2 . 3 75.5 73.8
shell 2.50 3.00 316 187 1 10 49 35 35 20 18 7 . 12 59.2 66.0
shell 3.00 3.50 550 285 0 3 29 50 49 51 40 31 . 32 51.8 59.2
shell 3.50 4.00 934 457 0 2 23 37 54 82 105 56 . 98 48.9 54.6
shell 4.00 4.50 1512 629 0 0 18 37 50 93 117 96 . 218 41.6 49.1
shell 4.50 5.00 1924 529 0 3 3 16 31 50 71 68 . 287 27.5 41.6
shell 5.00 5.50 2303 447 0 0 3 7 27 33 65 62 . 250 19.4 35.0
shell 5.50 6.00 2685 353 0 0 0 5 8 14 41 44 . 241 13.1 29.4
shell 6.00 6.50 3052 252 0 0 0 1 1 9 22 28 . 191 8.3 24.7
shell 6.50 7.00 3373 161 0 0 0 2 0 14 17 26 . 102 4.8 20.7
shell 7.00 7.50 3737 112 0 0 0 0 2 4 5 16 . 85 3.0 17.5
shell 7.50 8.00 4062 49 0 0 0 0 1 3 4 4 . 37 1.2 14.8
shell 8.00 8.50 4499 41 0 0 0 0 0 0 2 6 . 33 0.9 12.7
shell 8.50 9.00 4574 12 0 0 0 0 0 1 1 0 . 10 0.3 11.0
sums . . 33796 3717 7 83 184 224 273 386 515 446 . 1,599 . .
stop_
loop_
_NOE_completeness_comp.Entity_assembly_ID
_NOE_completeness_comp.Comp_index_ID
_NOE_completeness_comp.Comp_ID
_NOE_completeness_comp.Obs_atom_count
_NOE_completeness_comp.Constraint_observed_count
_NOE_completeness_comp.Constraint_expected_count
_NOE_completeness_comp.Constraint_matched_count
_NOE_completeness_comp.Completeness_cumulative_pct
_NOE_completeness_comp.Std_dev
_NOE_completeness_comp.Details
1 14 GLU 5 2 5 2 40.0 -1.0 >sigma
1 15 GLU 5 20 10 4 40.0 -1.0 >sigma
1 16 CYS 4 34 15 9 60.0 0.1 .
1 17 GLN 7 52 18 13 72.2 0.9 .
1 18 VAL 5 59 39 20 51.3 -0.4 .
1 19 ARG 7 28 15 7 46.7 -0.6 .
1 20 VAL 5 51 35 15 42.9 -0.8 .
1 21 GLY 3 30 7 6 85.7 1.6 >sigma
1 22 ASP 4 39 14 13 92.9 2.0 >sigma
1 23 LEU 7 59 27 16 59.3 0.1 .
1 24 THR 4 30 15 8 53.3 -0.2 .
1 25 VAL 5 33 28 13 46.4 -0.6 .
1 26 ALA 3 28 15 9 60.0 0.1 .
1 27 LYS 7 55 35 16 45.7 -0.7 .
1 28 THR 4 61 34 24 70.6 0.8 .
1 29 ARG 7 106 63 30 47.6 -0.6 .
1 30 GLY 3 34 21 15 71.4 0.8 .
1 31 GLN 7 49 25 17 68.0 0.6 .
1 32 LEU 7 82 64 26 40.6 -1.0 .
1 33 THR 4 33 18 12 66.7 0.5 .
1 34 ASP 4 34 23 19 82.6 1.5 >sigma
1 35 ALA 3 30 16 12 75.0 1.0 >sigma
1 36 ALA 3 45 21 18 85.7 1.6 >sigma
1 37 PRO 5 64 29 19 65.5 0.5 .
1 38 ILE 6 68 45 17 37.8 -1.1 >sigma
1 39 GLY 3 48 20 19 95.0 2.2 >sigma
1 40 PRO 5 57 22 15 68.2 0.6 .
1 41 VAL 5 50 37 14 37.8 -1.1 >sigma
1 42 THR 4 20 11 4 36.4 -1.2 >sigma
1 43 VAL 5 51 51 16 31.4 -1.5 >sigma
1 44 GLN 7 29 19 5 26.3 -1.8 >sigma
1 45 ALA 3 55 28 15 53.6 -0.2 .
1 46 LEU 7 34 13 9 69.2 0.7 .
1 47 GLY 3 24 9 4 44.4 -0.7 .
1 48 CYS 4 30 26 10 38.5 -1.1 >sigma
1 49 ASN 6 29 13 10 76.9 1.1 >sigma
1 50 ALA 3 19 19 11 57.9 0.0 .
1 51 ARG 7 68 33 24 72.7 0.9 .
1 52 GLN 7 68 38 20 52.6 -0.3 .
1 53 VAL 5 68 49 20 40.8 -1.0 .
1 54 ALA 3 76 37 25 67.6 0.6 .
1 55 LEU 7 95 56 25 44.6 -0.7 .
1 56 LYS 7 105 50 21 42.0 -0.9 .
1 57 ALA 3 71 33 22 66.7 0.5 .
1 58 ASP 4 29 21 10 47.6 -0.6 .
1 59 THR 4 25 13 7 53.8 -0.2 .
1 60 ASP 4 30 13 8 61.5 0.2 .
1 61 ASN 6 70 46 22 47.8 -0.6 .
1 62 PHE 7 118 43 28 65.1 0.4 .
1 63 GLU 5 52 15 13 86.7 1.7 >sigma
1 64 GLN 7 26 7 6 85.7 1.6 >sigma
1 65 GLY 3 38 18 12 66.7 0.5 .
1 66 LYS 7 59 31 15 48.4 -0.5 .
1 67 PHE 7 139 61 36 59.0 0.1 .
1 68 PHE 7 153 69 52 75.4 1.0 >sigma
1 69 LEU 7 67 64 20 31.3 -1.5 >sigma
1 70 ILE 6 83 52 34 65.4 0.5 .
1 71 SER 4 58 29 23 79.3 1.3 >sigma
1 72 ASP 4 17 13 8 61.5 0.2 .
1 73 ASN 6 14 14 10 71.4 0.8 .
1 74 ASN 6 33 15 12 80.0 1.3 >sigma
1 75 ARG 7 27 14 10 71.4 0.8 .
1 76 ASP 4 40 15 13 86.7 1.7 >sigma
1 77 LYS 7 63 35 23 65.7 0.5 .
1 78 LEU 7 77 51 16 31.4 -1.5 >sigma
1 79 TYR 6 84 38 26 68.4 0.6 .
1 80 VAL 5 82 50 24 48.0 -0.5 .
1 81 ASN 6 54 23 13 56.5 -0.1 .
1 82 ILE 6 97 58 33 56.9 -0.0 .
1 83 ARG 7 54 26 15 57.7 0.0 .
1 84 PRO 5 73 39 24 61.5 0.2 .
1 85 MET 6 48 22 13 59.1 0.1 .
1 86 ASP 4 23 8 3 37.5 -1.1 >sigma
1 87 ASN 6 48 21 12 57.1 -0.0 .
1 88 SER 4 20 18 8 44.4 -0.7 .
1 89 ALA 3 21 7 5 71.4 0.8 .
1 90 TRP 10 121 71 37 52.1 -0.3 .
1 91 THR 4 28 13 7 53.8 -0.2 .
1 92 THR 4 32 12 6 50.0 -0.4 .
1 93 ASP 4 49 15 13 86.7 1.7 >sigma
1 94 ASN 6 44 32 14 43.8 -0.8 .
1 95 GLY 3 46 25 16 64.0 0.4 .
1 96 VAL 5 70 47 20 42.6 -0.9 .
1 97 PHE 7 121 68 41 60.3 0.2 .
1 98 TYR 6 117 45 25 55.6 -0.1 .
1 99 LYS 7 92 67 32 47.8 -0.6 .
1 100 ASN 6 30 10 9 90.0 1.9 >sigma
1 101 ASP 4 31 19 12 63.2 0.3 .
1 102 VAL 5 45 30 19 63.3 0.3 .
1 103 GLY 3 22 20 10 50.0 -0.4 .
1 104 SER 4 27 14 10 71.4 0.8 .
1 105 TRP 10 107 80 43 53.8 -0.2 .
1 106 GLY 3 28 20 10 50.0 -0.4 .
1 107 GLY 3 35 16 9 56.3 -0.1 .
1 108 THR 4 51 27 18 66.7 0.5 .
1 109 ILE 6 98 59 37 62.7 0.3 .
1 110 GLY 3 61 25 19 76.0 1.1 >sigma
1 111 ILE 6 100 52 23 44.2 -0.8 .
1 112 TYR 6 95 46 36 78.3 1.2 >sigma
1 113 VAL 5 79 56 23 41.1 -0.9 .
1 114 ASP 4 44 16 10 62.5 0.3 .
1 115 GLY 3 21 9 8 88.9 1.8 >sigma
1 116 GLN 7 43 30 15 50.0 -0.4 .
1 117 GLN 7 40 29 13 44.8 -0.7 .
1 118 THR 4 23 12 8 66.7 0.5 .
1 119 ASN 6 45 33 22 66.7 0.5 .
1 120 THR 4 23 9 3 33.3 -1.4 >sigma
1 121 PRO 5 0 9 0 0.0 -3.3 >sigma
1 122 PRO 5 47 42 15 35.7 -1.2 >sigma
1 123 GLY 3 37 15 9 60.0 0.1 .
1 124 ASN 6 47 17 10 58.8 0.1 .
1 125 TYR 6 125 61 40 65.6 0.5 .
1 126 THR 4 51 21 14 66.7 0.5 .
1 127 LEU 7 110 64 22 34.4 -1.3 >sigma
1 128 THR 4 49 26 14 53.8 -0.2 .
1 129 LEU 7 83 43 15 34.9 -1.3 >sigma
1 130 THR 4 54 23 20 87.0 1.7 >sigma
1 131 GLY 3 43 19 16 84.2 1.5 >sigma
1 132 GLY 3 35 20 12 60.0 0.1 .
1 133 TYR 6 86 37 24 64.9 0.4 .
1 134 TRP 10 159 86 42 48.8 -0.5 .
1 135 ALA 3 49 17 11 64.7 0.4 .
1 136 LYS 7 43 25 8 32.0 -1.5 >sigma
1 137 ASP 4 34 16 6 37.5 -1.1 >sigma
1 138 ASN 6 30 14 7 50.0 -0.4 .
1 139 LYS 7 56 40 14 35.0 -1.3 >sigma
1 140 GLN 7 36 23 7 30.4 -1.6 >sigma
1 141 GLY 3 37 23 11 47.8 -0.6 .
1 142 PHE 7 42 49 14 28.6 -1.7 >sigma
1 143 THR 4 20 15 4 26.7 -1.8 >sigma
1 144 PRO 5 18 16 7 43.8 -0.8 .
1 145 SER 4 25 19 13 68.4 0.6 .
1 146 GLY 3 30 13 13 100.0 2.5 >sigma
1 147 THR 4 29 11 10 90.9 1.9 >sigma
1 148 THR 4 23 12 9 75.0 1.0 >sigma
1 149 GLY 3 25 18 11 61.1 0.2 .
1 150 THR 4 36 23 11 47.8 -0.6 .
1 151 THR 4 59 34 17 50.0 -0.4 .
1 152 LYS 7 72 29 16 55.2 -0.1 .
1 153 LEU 7 98 51 24 47.1 -0.6 .
1 154 THR 4 50 18 13 72.2 0.9 .
1 155 VAL 5 39 34 11 32.4 -1.4 >sigma
1 156 THR 4 12 10 3 30.0 -1.6 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 8:11:15 AM GMT (wattos1)